2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

C16H16N4OS — CID 94961314

IUPAC2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCc1ccc(OCc2nn3c(C#N)c(C(C)C)nc3s2)cc1
InChIInChI=1S/C16H16N4OS/c1-10(2)15-13(8-17)20-16(18-15)22-14(19-20)9-21-12-6-4-11(3)5-7-12/h4-7,10H,9H2,1-3H3
InChIKeyBIGBNJYLNJBGRY-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.67
Rot. Bonds4

About 2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (PubChem CID 94961314) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
PubChem CID94961314
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCc1ccc(OCc2nn3c(C#N)c(C(C)C)nc3s2)cc1
InChIInChI=1S/C16H16N4OS/c1-10(2)15-13(8-17)20-16(18-15)22-14(19-20)9-21-12-6-4-11(3)5-7-12/h4-7,10H,9H2,1-3H3
InChIKeyBIGBNJYLNJBGRY-UHFFFAOYSA-N
XLogP3.67
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219342
2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219337
2-benzyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219326
6-(4-propoxyphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219118
3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7313651
6-(4-ethylphenyl)-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219042
2-(methoxymethyl)-6-pyridin-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219445
7-[(4-methylphenoxy)methyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 11840669
3-(furan-2-yl)-6-[(4-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665474
2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434223
6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2992258
4-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline
CID 82485117

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The IUPAC name of 2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (CID 94961314) is 2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.
What is the SMILES notation for 2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The canonical SMILES for 2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is Cc1ccc(OCc2nn3c(C#N)c(C(C)C)nc3s2)cc1.
What is the InChIKey of 2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The InChIKey is BIGBNJYLNJBGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-10(2)15-13(8-17)20-16(18-15)22-14(19-20)9-21-12-6-4-11(3)5-7-12/h4-7,10H,9H2,1-3H3.
What are the key properties of 2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile has a molecular weight of 312.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is sourced from PubChem (CID 94961314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).